Mrv1909 01162013372D          

 48 47  0  0  0  0            999 V2000
    5.2810    2.0825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -0.6271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.0356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.6147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1814    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    0.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.4481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8942   -1.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -1.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    2.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -1.0231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1690    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    0.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    1.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -1.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -1.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702   -0.6355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573    1.8482    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -3.1027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    1.8607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    3.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  1  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13 24  1  0  0  0  0
 14  9  1  0  0  0  0
 15 23  1  0  0  0  0
 16  2  2  0  0  0  0
 17  3  2  0  0  0  0
 18  3  2  0  0  0  0
 19  2  1  0  0  0  0
 20  5  2  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 27  1  0  0  0  0
 25  8  1  0  0  0  0
 26 14  2  0  0  0  0
 27 28  1  0  0  0  0
 28 14  1  0  0  0  0
 29 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 10  1  0  0  0  0
 32 10  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 24 35  1  1  0  0  0
 36 40  1  0  0  0  0
 37 43  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 42 32  1  0  0  0  0
 43 31  1  0  0  0  0
 44 25  1  0  0  0  0
 45 25  2  0  0  0  0
 46 45  1  0  0  0  0
 47 44  2  0  0  0  0
 48 47  1  0  0  0  0
 48 46  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000827

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(O)=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40Cl4N5O10PS.ClH/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19;/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41);1H/t20-,21-,23+;/m0./s1

> <INCHI_KEY>
NECZZOFFLFZNHL-XVGZVFJZSA-N

> <FORMULA>
C26H41Cl5N5O10PS

> <MOLECULAR_WEIGHT>
823.935

> <EXACT_MASS>
821.075438294

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.005272024197017

> <JCHEM_AVERAGE_POLARIZABILITY>
74.19270257763043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[2-({bis[bis(2-chloroethyl)amino]phosphoryl}oxy)ethanesulfonyl]-1-{[(R)-carboxy(phenyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid hydrochloride

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-2.925608078161385

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3345066896314326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3676637455729341

> <JCHEM_PKA_STRONGEST_BASIC>
9.2602464276993

> <JCHEM_POLAR_SURFACE_AREA>
225.73999999999998

> <JCHEM_REFRACTIVITY>
175.76469999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canfosfamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000827

> <NAME>
Canfosfamide hydrochloride

> <DRUG_DRUGBANK_ID>
DB04972

> <DRUG_NAME>
Canfosfamide

> <CAS_NUMBER>
439943-59-6

> <UNII>
1LI341K7NQ

$$$$